diethyl 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

C21H28O7 — CID 2847400

IUPACdiethyl 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(OCC)cc1
InChIInChI=1S/C21H28O7/c1-5-26-14-10-8-13(9-11-14)16-17(19(23)27-6-2)15(22)12-21(4,25)18(16)20(24)28-7-3/h8-11,16-18,25H,5-7,12H2,1-4H3
InChIKeySYMQGPSLVUNGPV-UHFFFAOYSA-N
MW392.45 g/mol
LogP2.25
Rot. Bonds7

About diethyl 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

diethyl 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 2847400) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is diethyl 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID2847400
Molecular FormulaC21H28O7
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Namediethyl 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(OCC)cc1
InChIInChI=1S/C21H28O7/c1-5-26-14-10-8-13(9-11-14)16-17(19(23)27-6-2)15(22)12-21(4,25)18(16)20(24)28-7-3/h8-11,16-18,25H,5-7,12H2,1-4H3
InChIKeySYMQGPSLVUNGPV-UHFFFAOYSA-N
XLogP2.25
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of diethyl 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 2847400) is diethyl 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for diethyl 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for diethyl 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(OCC)cc1.
What is the InChIKey of diethyl 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is SYMQGPSLVUNGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O7/c1-5-26-14-10-8-13(9-11-14)16-17(19(23)27-6-2)15(22)12-21(4,25)18(16)20(24)28-7-3/h8-11,16-18,25H,5-7,12H2,1-4H3.
What are the key properties of diethyl 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
diethyl 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 392.45 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 2847400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).